{"paper":{"title":"Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Susi Lehtola","submitted_at":"2018-10-27T14:40:04Z","abstract_excerpt":"We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\\chi_{nlm}(\\mu,\\nu,\\phi)=B_{n}(\\mu)Y_{l}^{m}(\\nu,\\phi)$ is used, where $(\\mu,\\nu,\\phi)$ are transformed prolate spheroidal coordinates, $B_{n}(\\mu)$ are finite element shape functions, and $Y_{l}^{m}$ are spherical harmonics. The basis set allows for an arbitrary level of accuracy in calculations on diatomic molecules, which can be performed at present with either nonrelativistic Hartree--Fock (HF) or density functional (DF) theory."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1810.11653","kind":"arxiv","version":4},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/1810.11653/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}